methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate

C15H20N2O2 — CID 65248418

IUPACmethyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate
SMILESCOC(=O)C(NCCC(C)(C)C#N)c1ccccc1
InChIInChI=1S/C15H20N2O2/c1-15(2,11-16)9-10-17-13(14(18)19-3)12-7-5-4-6-8-12/h4-8,13,17H,9-10H2,1-3H3
InChIKeyCUJYKXKJTRGZKZ-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.43
Rot. Bonds6

About methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate

methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate (PubChem CID 65248418) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate
PubChem CID65248418
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate
SMILESCOC(=O)C(NCCC(C)(C)C#N)c1ccccc1
InChIInChI=1S/C15H20N2O2/c1-15(2,11-16)9-10-17-13(14(18)19-3)12-7-5-4-6-8-12/h4-8,13,17H,9-10H2,1-3H3
InChIKeyCUJYKXKJTRGZKZ-UHFFFAOYSA-N
XLogP2.43
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(tert-butylamino)ethylamino]-2-phenylacetate
CID 107445566
methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate
CID 106723580
methyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]-2-phenylacetate
CID 11770950
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
CID 60997518
methyl 2-(2-cyclohexylethylamino)-2-phenylacetate
CID 78993355
methyl 2-(3-ethoxypropylamino)-2-phenylacetate
CID 60647695
methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate
CID 103087976
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate
CID 62109331
2-(3,3-dimethylbutylamino)-2-phenylacetic acid
CID 62108848
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid
CID 62110684

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate?
The IUPAC name of methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate (CID 65248418) is methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate is COC(=O)C(NCCC(C)(C)C#N)c1ccccc1.
What is the InChIKey of methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate?
The InChIKey is CUJYKXKJTRGZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2,11-16)9-10-17-13(14(18)19-3)12-7-5-4-6-8-12/h4-8,13,17H,9-10H2,1-3H3.
What are the key properties of methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate?
methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate has a molecular weight of 260.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate is sourced from PubChem (CID 65248418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).